PubChemLite - 2,3-dihydro-3-methyl-2,7-dioxo-6-(6-sulfo-2,4-xylylamino)-7h-dibenz[f,ij] isoquinoline-1-carboxylic acid, ethyl ester, ammonium salt (C28H24N2O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C(C=CC(=C42)N(C1=O)C)NC5=C(C=C(C=C5S(=O)(=O)O)C)C

InChI

InChI=1S/C28H24N2O7S/c1-5-37-28(33)24-21-16-8-6-7-9-17(16)26(31)22-18(10-11-19(23(21)22)30(4)27(24)32)29-25-15(3)12-14(2)13-20(25)38(34,35)36/h6-13,29H,5H2,1-4H3,(H,34,35,36)

InChIKey

MIRFGTUGYJWZKS-UHFFFAOYSA-N

Compound name

2-[(16-ethoxycarbonyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-3,5-dimethylbenzenesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	533.13771	226.6
[M+Na]+	555.11965	234.9
[M-H]-	531.12315	232.6
[M+NH4]+	550.16425	233.1
[M+K]+	571.09359	230.7
[M+H-H2O]+	515.12769	216.6
[M+HCOO]-	577.12863	235.2
[M+CH3COO]-	591.14428	253.1
[M+Na-2H]-	553.10510	229.6
[M]+	532.12988	236.1
[M]-	532.13098	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.13771

226.6

[M+Na]+

555.11965

234.9

[M-H]-

531.12315

232.6

[M+NH4]+

550.16425

233.1

[M+K]+

571.09359

230.7

[M+H-H2O]+

515.12769

216.6

[M+HCOO]-

577.12863

235.2

[M+CH3COO]-

591.14428

253.1

[M+Na-2H]-

553.10510

229.6

[M]+

532.12988

236.1

[M]-

532.13098

236.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2,3-dihydro-3-methyl-2,7-dioxo-6-(6-sulfo-2,4-xylylamino)-7h-dibenz[f,ij] isoquinoline-1-carboxylic acid, ethyl ester, ammonium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe